1-(2-methylpyridin-4-yl)-4-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1,4-diazepane

• ChemBase编号: 638388
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: N1(c2cc(ncc2)C)CCN(Cc2ccc(Cn3nccc3)cc2)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C22H27N5/c1-19-16-22(8-10-23-19)26-12-3-11-25(14-15-26)17-20-4-6-21(7-5-20)18-27-13-2-9-24-27/h2,4-10,13,16H,3,11-12,14-15,17-18H2,1H3
• InChIKey: HUGQWSKOURXYIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpyridin-4-yl)-4-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1,4-diazepane
• IUPAC传统名: 1-(2-methylpyridin-4-yl)-4-{[4-(pyrazol-1-ylmethyl)phenyl]methyl}-1,4-diazepane
• 别名: 1-(2-methyl-4-pyridinyl)-4-[4-(1H-pyrazol-1-ylmethyl)benzyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7887261
• LogD (pH = 7.4): 0.06193577
• Log P: 2.778873
• 摩尔折射率: 121.9653 cm^3
• 极化性: 41.949444 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.06
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5